Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 10Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43519
- Core Entity Id
- 86530
- Source Entity Count
- 1
- Preferred Name
- 3,4-Dihydroxybenzaldehyde
- Name En
- Pubchem Id
- 8768
- Smiles Canonical
- O=Cc1ccc(O)c(O)c1
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.1210
- Inchikey
- IBGBGRVKPALMCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
- Isomeric Smiles
- Cas Id
- Ob Score
- 38.3495
- Mol Logp
- 1.1050
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 57.5300
- Molecular Volume
- 101.1800
- Alogp
- 1.1050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Dihydroxybenzaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-dihydroxybenzaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dihydroxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dryopteris Crassirhizoma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
白豆蔻; 麦芽; 丹蔘(鼠尾草); 荔枝核
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Amomum kravanh; Hordeum vulgare; Salvia spp; LI ZHI HE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
protocatechuic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9); 6.消食药(8-8); 8.活血化瘀药(33-33); 5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal; digestant medicinal; blood-activating and stasis-resolving medicinal; qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Protocatechuic Aldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protocatechuic aldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桑黄;四季青;云南鼠尾草;你丹蔘;基业鼠尾草;丹蔘;紫丹参;南丹参;天麻;棕榈皮;毛地黄鼠尾草;黄花鼠尾草;艾纳香;半夏;璃色鼠尾草;甘西鼠尾草;蝙蝠葛根;兰屿白芨;红根草;加雷决明;三叶鼠尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG HUANG;SI JI QING;YUN NAN SHU WEI CAO;NI DAN SHEN;JI YE SHU WEI CAO;DAN SHEN;ZI DAN SHEN;NAN DAN SHEN;TIAN MA;ZONG LV PI;MAO DI HUANG SHU WEI CAO;HUANG HUA SHU WEI CAO;AI NA XIANG;BAN XIA;LI SE SHU WEI CAO;GAN XI SHU WEI CAO;BIAN FU GE GEN;LAN YU BAI JI;HONG GEN CAO;JIA LEI JUE MING;SAN YE SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Phellinus igniarius;Purpleflower Holly;Yunnan Sage;Chinese Sage;Hastateleaf Sage;Danshen;Manchurian Sage*;Bowley Sage;Tall Gastrodia;Fortune Windmillpalm;Foxglove-like Sage;Yellowflower Sage;Balsamiferous Blumea;Ternate Pinellia;Chestnut Sage;Przewalsk Sage;Asiatic Moonseed Root;Taiwan Bletilla*;Hispid Sage;Garretti Senna*;Threeleaf Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzyl aldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半夏; 四季青; 天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN XIA; SI JI QING; TIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ternate Pinellia; Purpleflower Holly; Tall Gastrodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-Dihydroxy-4-formylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
134998-43-9
Role
alias
Source
TCMBank
Preferred
No
Name
139-85-5
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Cyclohexadien-1-one, 2-hydroxy-4-(hydroxymethylene)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-HYDROXY-4-(HYDROXYMETHYLIDENE)CYCLOHEXA-2,5-DIEN-1-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-DHBAOP
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzaldehyde, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzaldehyde, Vetec(TM) reagent grade, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzaldehyde, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzaldehyde, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzaldehyde, purum, >=97.0% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzenecarbonal
Role
alias
Source
TCMBank
Preferred
No
Name
37520_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
39D855
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dihydroxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-(Hydroxymethylene)-2-hydroxy-2,5-cyclohexadien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Formyl-1,2-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Formyl-1,2-dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Formylbenzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Formylcatechol
Role
alias
Source
TCMBank
Preferred
No
Name
419370_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0731
Role
alias
Source
TCMBank
Preferred
No
Name
4PVP2HCH4T
Role
alias
Source
TCMBank
Preferred
No
Name
A15221
Role
alias
Source
TCMBank
Preferred
No
Name
AB0008392
Role
alias
Source
TCMBank
Preferred
No
Name
AB1003652
Role
alias
Source
TCMBank
Preferred
No
Name
AC-10830
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1RNP
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6Q41
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q78G5
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BU4F
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20mvlo
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-S002767
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001620
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-022744
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS108195
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-08356
Role
alias
Source
TCMBank
Preferred
No
Name
AK-39223
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119507
Role
alias
Source
TCMBank
Preferred
No
Name
AM20020464
Role
alias
Source
TCMBank
Preferred
No
Name
AN-43839
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-20526
Role
alias
Source
TCMBank
Preferred
No
Name
AR-360/40191185
Role
alias
Source
TCMBank
Preferred
No
Name
AZ0001-0159
Role
alias
Source
TCMBank
Preferred
No
Name
BBL010377
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2317
Role
alias
Source
TCMBank
Preferred
No
Name
BG01497764
Role
alias
Source
TCMBank
Preferred
No
Name
BP-11465
Role
alias
Source
TCMBank
Preferred
No
Name
BR-39223
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 3,4-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 3,4-dihydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:50205
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL222021
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00132
Role
alias
Source
TCMBank
Preferred
No
Name
CM13991
Role
alias
Source
TCMBank
Preferred
No
Name
CP0106
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W009195
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0B9895
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H4891
Role
alias
Source
TCMBank
Preferred
No
Name
D-3480
Role
alias
Source
TCMBank
Preferred
No
Name
D0566
Role
alias
Source
TCMBank
Preferred
No
Name
D108405_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
DB11268
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID4074512
Role
alias
Source
TCMBank
Preferred
No
Name
EBD970769
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-377-7
Role
alias
Source
TCMBank
Preferred
No
Name
F2190-0614
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0614322
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2236H03
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3370F03
Role
alias
Source
TCMBank
Preferred
No
Name
I01-0489
Role
alias
Source
TCMBank
Preferred
No
Name
IBGBGRVKPALMCQ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10
Role
alias
Source
TCMBank
Preferred
No
Name
KB-28320
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000002OG
Role
alias
Source
TCMBank
Preferred
No
Name
KSC174Q9D
Role
alias
Source
TCMBank
Preferred
No
Name
LS-125886
Role
alias
Source
TCMBank
Preferred
No
Name
LS10200
Role
alias
Source
TCMBank
Preferred
No
Name
M-6274
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8201140117
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxm0_000158
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003370
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069606
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001148401
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-672-422
Role
alias
Source
TCMBank
Preferred
No
Name
N2276
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00180319-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC22961
Role
alias
Source
TCMBank
Preferred
No
Name
Nc 033
Role
alias
Source
TCMBank
Preferred
No
Name
Opera_ID_356
Role
alias
Source
TCMBank
Preferred
No
Name
PS-5533
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatechualdehyde
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem8231
Role
alias
Source
TCMBank
Preferred
No
Name
RP20407
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-032901
Role
alias
Source
TCMBank
Preferred
No
Name
Rancinamycin IV
Role
alias
Source
TCMBank
Preferred
No
Name
SBB040269
Role
alias
Source
TCMBank
Preferred
No
Name
SC-01003
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL36350
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059038
Role
alias
Source
TCMBank
Preferred
No
Name
ST2417247
Role
alias
Source
TCMBank
Preferred
No
Name
ST50202222
Role
alias
Source
TCMBank
Preferred
No
Name
ST5202222
Role
alias
Source
TCMBank
Preferred
No
Name
STL146017
Role
alias
Source
TCMBank
Preferred
No
Name
TR-032901
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0091487
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4PVP2HCH4T
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000709
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00013245
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13245
Role
alias
Source
TCMBank
Preferred
No
Name
catechaldehyde
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
贯众Dryopteris Crassirhizoma2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal白豆蔻; 麦芽; 丹蔘(鼠尾草); 荔枝核Amomum kravanh; Hordeum vulgare; Salvia spp; LI ZHI HEprotocatechuic aldehyde16.化湿药(9-9); 6.消食药(8-8); 8.活血化瘀药(33-33); 5.理气药(22-22)dampness-resolving medicinal; digestant medicinal; blood-activating and stasis-resolving medicinal; qi-regulating medicinal桑黄;四季青;云南鼠尾草;你丹蔘;基业鼠尾草;丹蔘;紫丹参;南丹参;天麻;棕榈皮;毛地黄鼠尾草;黄花鼠尾草;艾纳香;半夏;璃色鼠尾草;甘西鼠尾草;蝙蝠葛根;兰屿白芨;红根草;加雷决明;三叶鼠尾草SANG HUANG;SI JI QING;YUN NAN SHU WEI CAO;NI DAN SHEN;JI YE SHU WEI CAO;DAN SHEN;ZI DAN SHEN;NAN DAN SHEN;TIAN MA;ZONG LV PI;MAO DI HUANG SHU WEI CAO;HUANG HUA SHU WEI CAO;AI NA XIANG;BAN XIA;LI SE SHU WEI CAO;GAN XI SHU WEI CAO;BIAN FU GE GEN;LAN YU BAI JI;HONG GEN CAO;JIA LEI JUE MING;SAN YE SHU WEI CAOPhellinus igniarius;Purpleflower Holly;Yunnan Sage;Chinese Sage;Hastateleaf Sage;Danshen;Manchurian Sage*;Bowley Sage;Tall Gastrodia;Fortune Windmillpalm;Foxglove-like Sage;Yellowflower Sage;Balsamiferous Blumea;Ternate Pinellia;Chestnut Sage;Przewalsk Sage;Asiatic Moonseed Root;Taiwan Bletilla*;Hispid Sage;Garretti Senna*;Threeleaf Sage3,4-Dihydroxybenzyl aldehyde半夏; 四季青; 天麻BAN XIA; SI JI QING; TIAN MATernate Pinellia; Purpleflower Holly; Tall Gastrodia1,2-Dihydroxy-4-formylbenzene134998-43-9139-85-52,5-Cyclohexadien-1-one, 2-hydroxy-4-(hydroxymethylene)-2-HYDROXY-4-(HYDROXYMETHYLIDENE)CYCLOHEXA-2,5-DIEN-1-ONE3,4-DHBAOP3,4-Dihydroxybenzaldehyde, 97%3,4-Dihydroxybenzaldehyde, Vetec(TM) reagent grade, 97%3,4-Dihydroxybenzaldehyde, analytical standard3,4-Dihydroxybenzaldehyde, homopolymer3,4-Dihydroxybenzaldehyde, purum, >=97.0% (HPLC)3,4-Dihydroxybenzenecarbonal37520_FLUKA39D8554,5-Dihydroxybenzaldehyde4-(Hydroxymethylene)-2-hydroxy-2,5-cyclohexadien-1-one4-Formyl-1,2-benzenediol4-Formyl-1,2-dihydroxybenzene4-Formylbenzene-1,2-diol4-Formylcatechol419370_ALDRICH4CN-07314PVP2HCH4TA15221AB0008392AB1003652AC-10830AC1L1RNPAC1Q6Q41AC1Q78G5ACMC-1BU4FACMC-20mvloACN-S002767ACon1_001620AIDS-022744AIDS108195AJ-08356AK-39223AKOS000119507AM20020464AN-43839ANW-20526AR-360/40191185AZ0001-0159BBL010377BB_NC-2317BG01497764BP-11465BR-39223Benzaldehyde, 3,4-dihydroxy-Benzaldehyde, 3,4-dihydroxy- (9CI)CHEBI:50205CHEMBL222021CJ-00132CM13991CP0106CS-W009195CTK0B9895CTK0H4891D-3480D0566D108405_ALDRICHDB11268DTXSID4074512EBD970769EINECS 205-377-7F2190-0614FT-0614322HMS2236H03HMS3370F03I01-0489IBGBGRVKPALMCQ-UHFFFAOYSA-NInChI=1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10KB-28320KS-000002OGKSC174Q9DLS-125886LS10200M-6274MCULE-8201140117MEGxm0_000158MFCD00003370MLS000069606MLS001148401MolPort-000-672-422N2276NCGC00180319-01NSC22961Nc 033Opera_ID_356PS-5533ProtocatechualdehydePubChem8231RP20407RTR-032901Rancinamycin IVSBB040269SC-01003SCHEMBL36350SMR000059038ST2417247ST50202222ST5202222STL146017TR-032901TRA0091487UNII-4PVP2HCH4TZB000709ZINC00013245ZINC13245catechaldehyde
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT20990
Tcm Id
120631206412065120661412814129155261552717363173641736517366192171921824970
Tcmbank
TCMBANKIN011892TCMBANKIN053354TCMBANKIN053943TCMBANKIN055741TCMBANKIN058124
Etcm Ingredient
3,4-dihydroxybenzaldehyde
Itcmdb Generated
ITX-INGREDIENT-3498351806A9ITX-INGREDIENT-5E62F86F352BITX-INGREDIENT-AC3A7520022FITX-INGREDIENT-754DCED1324EITX-INGREDIENT-28158E0CE339
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
3.06315
Jy
3.19012
Bic
0.71491
Cic
0.59999
Phi
1.79792
Sic
0.81938
Log D
0.929
Sc 0
10
Sc 1
10
Sc 2
13
Type
Blood ingredients
Alog P
1.105
Chi 0
7.56047
Chi 1
4.73638
Chi 2
4.04189
Pmi X
23.1869
Energy
14.71
Sc 3 C
3
Sc 3 P
15
Smiles
c1(O[H])c(O[H])c([H])c(C([H])=O)c([H])c1[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.67552
Chi 3 P
3.28413
Chi V 0
5.11207
Chi V 1
2.70962
Chi V 2
1.866
C Count
7
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
1.99111
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
36.037
Chi 3 Ch
0
Dipole X
-2.76826
Dipole Y
0.26906
Dipole Z
0.00042
Iac Mean
1.50524
Is Chiral
0
Ob Score
38.349526
Suppress
0
Tcm Name
贯众
Admet Bbb
-0.745
Chi V 3 C
0.22532
Chi V 3 P
1.13555
Es Sum D O
10.077
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
2
Iac Total
24.0839
Jurs Rasa
0.49685
Jurs Rncg
0.32249
Jurs Rncs
14.8581
Jurs Rpcg
0.4046
Jurs Rpcs
14.2674
Jurs Rpsa
0.50314
Jurs Sasa
278.542
Jurs Tasa
138.395
Jurs Tpsa
140.147
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
40.3263
Shadow Xz
25.1481
Shadow Yz
16.7829
Shadow Nu
2.74677
Tcm Name2
SANG HUANG;SI JI QING;YUN NAN SHU WEI CAO;NI DAN SHEN;JI YE SHU WEI CAO;DAN SHEN;ZI DAN SHEN;NAN DAN SHEN;TIAN MA;ZONG LV PI;MAO DI HUANG SHU WEI CAO;HUANG HUA SHU WEI CAO;AI NA XIANG;BAN XIA;LI SE SHU WEI CAO;GAN XI SHU WEI CAO;BIAN FU GE GEN;LAN YU BAI JI;HONG GEN CAO;JIA LEI JUE MING;SAN YE SHU WEI CAO
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/贯众/Structure/3,4-dihydroxybenzaldehyde.mol2
Reference
2, 4, 6, 661, 1521, 3792, 4500, 4747, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
2.7813
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
17.595
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.9235
Kappa 2 Am
2.59684
Kappa 3 Am
1.4128
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.878
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.148
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.596
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-167.923
Jurs Dpsa 3
56.8595
Jurs Fnsa 1
0.80143
Jurs Fnsa 2
-0.89013
Jurs Fnsa 3
-0.17957
Jurs Fpsa 1
0.19856
Jurs Fpsa 2
0.07344
Jurs Fpsa 3
0.02457
Jurs Pnsa 1
223.232
Jurs Pnsa 2
-247.937
Jurs Pnsa 3
-50.0154
Jurs Ppsa 1
55.3095
Jurs Ppsa 3
6.84415
Jurs Wnsa 1
62.1795
Jurs Wnsa 2
-69.0608
Jurs Wnsa 3
-13.9314
Jurs Wpsa 1
15.406
Jurs Wpsa 3
1.90638
Num Pi Bonds
0
Tcm Name En
Dryopteris Crassirhizoma
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
58.931
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.105
Admet Ext Ppb
-5.9654
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.73569
Shadow Xyfrac
0.6686
Shadow Xzfrac
0.79196
Shadow Yzfrac
0.7643
Strain Energy
15.54
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
138.032
Molecular Sasa
294.547
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.33924
Shadow Ylength
6.45816
Shadow Zlength
3.40007
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Molecular Savol
263.531
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.2813
Admet Solubility
-0.823
Minimized Energy
-0.83
Molecular Weight
138.030
Molecular Volume
101.18
Molecular Weight
138.121
Molecule Formula
C7H6O3
Num Macro Chains
0
Molecular Formula
C7H6O3
Molecular Formula
C7H6O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2374.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.768
Admet Ext Hepatotoxic
-7.64137
Admet Unknown Alog P98
0
Molecular Surface Area
139.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.388
Admet Ext Ppb Applicability#Md
9.75091
Fda Maximum Daily Dose (Fdamdd)
0.099
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.102
Admet Ext Ppb Applicability#Mdpvalue
0.950852
Molecular Fractional Polar Surface Area
0.411
Admet Ext Hepatotoxic Applicability#Md
6.96366
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.10059
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.996206
Quantitative Estimate Of Drug Likeness（Qed）
0.448